[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C₉₄H₉₇F₉N₁₈O₆S₅ — CID 159312330

About [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 159312330) has the molecular formula C₉₄H₉₇F₉N₁₈O₆S₅ and a molecular weight of 1906.25 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• PubChem CID: 159312330
• Molecular Formula: C₉₄H₉₇F₉N₁₈O₆S₅
• Molecular Weight: 1906.25 g/mol
• Exact Mass: 1904.63
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• SMILES: C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1
• InChI: InChI=1S/C32H32F4N6O2S.C32H35FN6O2S2.C30H30F4N6O2S2/c1-20(2)42(45(4,44)27-18-38-40(3)19-27)26-8-5-22-14-29-21(17-39-41(29)25-9-6-24(33)7-10-25)15-31(22,16-26)30(43)28-13-23(11-12-37-28)32(34,35)36;1-20(2)39(43(4,41)27-17-35-37(3)19-27)26-10-7-23-13-28-22(16-36-38(28)25-11-8-24(33)9-12-25)14-32(23,15-26)30(40)31-34-18-29(42-31)21-5-6-21;1-18(2)40(44(4,42)24-15-36-38(3)17-24)23-8-5-20-11-25-19(14-37-39(25)22-9-6-21(31)7-10-22)12-29(20,13-23)27(41)28-35-16-26(43-28)30(32,33)34/h6-7,9-14,17-20,26H,4-5,8,15-16H2,1-3H3;8-9,11-13,16-21,26H,4-7,10,14-15H2,1-3H3;6-7,9-11,14-18,23H,4-5,8,12-13H2,1-3H3/t26-,31-,45?;26-,32-,43?;23-,29-,44?/m000/s1
• InChIKey: LCRYOMURDGELQD-SGRJUDHPSA-N
• XLogP: 17.74
• TPSA: 257.73 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.25
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 159312330) is [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.

What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The InChIKey is LCRYOMURDGELQD-SGRJUDHPSA-N. The full InChI is InChI=1S/C32H32F4N6O2S.C32H35FN6O2S2.C30H30F4N6O2S2/c1-20(2)42(45(4,44)27-18-38-40(3)19-27)26-8-5-22-14-29-21(17-39-41(29)25-9-6-24(33)7-10-25)15-31(22,16-26)30(43)28-13-23(11-12-37-28)32(34,35)36;1-20(2)39(43(4,41)27-17-35-37(3)19-27)26-10-7-23-13-28-22(16-36-38(28)25-11-8-24(33)9-12-25)14-32(23,15-26)30(40)31-34-18-29(42-31)21-5-6-21;1-18(2)40(44(4,42)24-15-36-38(3)17-24)23-8-5-20-11-25-19(14-37-39(25)22-9-6-21(31)7-10-22)12-29(20,13-23)27(41)28-35-16-26(43-28)30(32,33)34/h6-7,9-14,17-20,26H,4-5,8,15-16H2,1-3H3;8-9,11-13,16-21,26H,4-7,10,14-15H2,1-3H3;6-7,9-11,14-18,23H,4-5,8,12-13H2,1-3H3/t26-,31-,45?;26-,32-,43?;23-,29-,44?/m000/s1.

What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 1906.25 g/mol, XLogP of 17.74, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 159312330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159312330 — identifiers, structure, computed properties (public domain)

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